ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate

C17H19NO3 — CID 684756

IUPACethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C17H19NO3/c1-5-21-17(20)15-11(3)14(12(4)18-15)16(19)13-8-6-10(2)7-9-13/h6-9,18H,5H2,1-4H3
InChIKeyRATCNKNLRDSESL-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.35
Rot. Bonds4

About ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate (PubChem CID 684756) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
PubChem CID684756
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nameethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C17H19NO3/c1-5-21-17(20)15-11(3)14(12(4)18-15)16(19)13-8-6-10(2)7-9-13/h6-9,18H,5H2,1-4H3
InChIKeyRATCNKNLRDSESL-UHFFFAOYSA-N
XLogP3.35
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate (CID 684756) is ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is RATCNKNLRDSESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-5-21-17(20)15-11(3)14(12(4)18-15)16(19)13-8-6-10(2)7-9-13/h6-9,18H,5H2,1-4H3.
What are the key properties of ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 684756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).